4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one

C14H14FNO3 — CID 88689262

IUPAC4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one
SMILESCCOC1CN(Cc2ccc(F)cc2)C(=O)C1=C=O
InChIInChI=1S/C14H14FNO3/c1-2-19-13-8-16(14(18)12(13)9-17)7-10-3-5-11(15)6-4-10/h3-6,13H,2,7-8H2,1H3
InChIKeyLJPDCOAFWZHTPK-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.33
Rot. Bonds4

About 4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one

4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one (PubChem CID 88689262) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one
PubChem CID88689262
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one
SMILESCCOC1CN(Cc2ccc(F)cc2)C(=O)C1=C=O
InChIInChI=1S/C14H14FNO3/c1-2-19-13-8-16(14(18)12(13)9-17)7-10-3-5-11(15)6-4-10/h3-6,13H,2,7-8H2,1H3
InChIKeyLJPDCOAFWZHTPK-UHFFFAOYSA-N
XLogP1.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one?
The IUPAC name of 4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one (CID 88689262) is 4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one.
What is the SMILES notation for 4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one?
The canonical SMILES for 4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one is CCOC1CN(Cc2ccc(F)cc2)C(=O)C1=C=O.
What is the InChIKey of 4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one?
The InChIKey is LJPDCOAFWZHTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-2-19-13-8-16(14(18)12(13)9-17)7-10-3-5-11(15)6-4-10/h3-6,13H,2,7-8H2,1H3.
What are the key properties of 4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one?
4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one has a molecular weight of 263.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[(4-fluorophenyl)methyl]-3-(oxomethylidene)pyrrolidin-2-one is sourced from PubChem (CID 88689262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).